5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

C26H31N7O3 — CID 118900987

IUPAC5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(N(CCC(C)(C)OC)c3ccnc(NC(=O)c4cnn(C)c4)c3)ccc21
InChIInChI=1S/C26H31N7O3/c1-26(2,36-5)10-13-32(20-6-7-22-18(14-20)9-12-33(22)25(35)27-3)21-8-11-28-23(15-21)30-24(34)19-16-29-31(4)17-19/h6-9,11-12,14-17H,10,13H2,1-5H3,(H,27,35)(H,28,30,34)
InChIKeyYLRDOJZZYBWWKF-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.16
Rot. Bonds8

About 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 118900987) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
PubChem CID118900987
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
SMILESCNC(=O)n1ccc2cc(N(CCC(C)(C)OC)c3ccnc(NC(=O)c4cnn(C)c4)c3)ccc21
InChIInChI=1S/C26H31N7O3/c1-26(2,36-5)10-13-32(20-6-7-22-18(14-20)9-12-33(22)25(35)27-3)21-8-11-28-23(15-21)30-24(34)19-16-29-31(4)17-19/h6-9,11-12,14-17H,10,13H2,1-5H3,(H,27,35)(H,28,30,34)
InChIKeyYLRDOJZZYBWWKF-UHFFFAOYSA-N
XLogP4.16
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The IUPAC name of 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 118900987) is 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(CCC(C)(C)OC)c3ccnc(NC(=O)c4cnn(C)c4)c3)ccc21.
What is the InChIKey of 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The InChIKey is YLRDOJZZYBWWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-26(2,36-5)10-13-32(20-6-7-22-18(14-20)9-12-33(22)25(35)27-3)21-8-11-28-23(15-21)30-24(34)19-16-29-31(4)17-19/h6-9,11-12,14-17H,10,13H2,1-5H3,(H,27,35)(H,28,30,34).
What are the key properties of 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-3-methylbutyl)-[2-[(1-methylpyrazole-4-carbonyl)amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118900987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).